choderalab fahmunge issues

choderalab / fahmunge

Tools for Munging Folding@Home datasets

MIT License

4 stars 6 forks source link

issues

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Migrate away from `omnia`?

#55 sukritsingh opened 1 year ago
4
Removed travis CI config file

#54 mikemhenry closed 3 years ago
0
Add feature to delete XML files

#53 jchodera opened 6 years ago
1
Convert tests to py.test

#52 jchodera opened 6 years ago
0
Overhaul infrastructure to use new cookiecutter-compchem structure

#51 jchodera closed 6 years ago
1
Upgrade to cookiecutter-compchem skeleton

#50 jchodera opened 6 years ago
0
Fix issues with --compress-xml

#49 jchodera closed 7 years ago
0
Bugfix in --validate mode

#48 jchodera closed 7 years ago
0
Have munging pipeline image molecules into unit cell

#47 jchodera opened 7 years ago
0
Write a bit more debug info about which clone we are processing

#46 jchodera closed 7 years ago
0
Infrastructure overhaul for core21 support on v9 workservers

#45 jchodera closed 7 years ago
0
Do not keep all-atoms (with solvent) data by default

#44 rafwiewiora opened 7 years ago
0
Pipeline stalling on certain trajectories

#43 rafwiewiora opened 7 years ago
0
Update devtools install

#42 jchodera closed 7 years ago
0
Cut down on 'already processed' work?

#41 jchodera opened 8 years ago
0
Temporary files grow steadily

#40 jchodera opened 8 years ago
0
Bugfixes and mdtraj update

#39 jchodera closed 8 years ago
1
FAHMunge can die if it encounters a corrupted HDF5 file

#38 jchodera closed 8 years ago
1
Add support for automatic surveillance of data directories

#37 jchodera opened 8 years ago
0
Have munging pipeline automatically re-read projects.csv each iteration

#36 jchodera opened 8 years ago
0
FAHMunge only processing RUNs 0-1 (and not 2-3) for 10488

#35 jchodera opened 8 years ago
3
Turn off some debug messages

#34 jchodera closed 8 years ago
0
Fix bug in infinite loop mode

#33 jchodera closed 8 years ago
1
Reduce MAXPACKETS for concatenation, update default delay per cycle to 0

#32 jchodera closed 8 years ago
0
Break up trajectory concatenation into smaller chunks

#31 jchodera closed 8 years ago
0
Make validation of topology selection optional

#30 jchodera closed 8 years ago
0
Minor docs updates and CSV projects file validation speedup

#29 jchodera closed 8 years ago
0
Add badges

#28 jchodera closed 8 years ago
0
Devtools framework, conda package, travis tests, updated docs

#27 jchodera closed 8 years ago
5
Changes for more processing coverage for all projects

#26 rafwiewiora closed 8 years ago
15
Check munged trajectories for integrity, regenerating if necessary

#25 jchodera closed 8 years ago
7
remove only water, NA, CL (not structural zincs!) for no-solvent

#24 rafwiewiora closed 8 years ago
4
No-solvent trajectories have structural Zn ions removed

#23 rafwiewiora closed 8 years ago
9
Bugfixes to prevent memory leaks and zombie processes

#22 jchodera closed 8 years ago
0
Multiprocessing version leaving a lot of processes hanging

#21 jchodera closed 8 years ago
4
[WIP] Change parallelization to work by CLONE

#20 jchodera closed 8 years ago
0
pipeline being killed on work server

#19 steven-albanese closed 8 years ago
5
Updates to parallel script

#18 steven-albanese closed 8 years ago
0
Updating to relfect changes made locally on work server

#17 steven-albanese closed 8 years ago
0
Parallel Munge Script

#16 steven-albanese closed 8 years ago
15
Added README and updated the output directory

#15 steven-albanese closed 8 years ago
0
update to work on time

#14 steven-albanese closed 8 years ago
2
Copy over additional data into munged HDF5 trajectory files

#13 jchodera closed 8 years ago
26
changed munge_fah_data.py and automation.py to handle mTOR data munging

#12 steven-albanese closed 9 years ago
17
Create conda recipe

#11 jchodera closed 8 years ago
2
Set up munging pipeline on plfah2

#10 jchodera closed 8 years ago
0
Better docs

#9 kyleabeauchamp closed 9 years ago
0
Move to choderalab

#8 kyleabeauchamp closed 9 years ago
2
Multiprocessing version of munging script

#7 kyleabeauchamp closed 9 years ago
13
Folder Structure for Source and Munged under siegetank

#6 jhprinz opened 10 years ago
13